2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C23H18N2O4 — CID 2839392

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N2O4/c24-11-16-21(14-6-7-18-19(9-14)28-12-27-18)22-17(26)8-15(10-20(22)29-23(16)25)13-4-2-1-3-5-13/h1-7,9,15,21H,8,10,12,25H2
InChIKeyOTRJNIHEVIHBKY-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.62
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839392) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839392
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N2O4/c24-11-16-21(14-6-7-18-19(9-14)28-12-27-18)22-17(26)8-15(10-20(22)29-23(16)25)13-4-2-1-3-5-13/h1-7,9,15,21H,8,10,12,25H2
InChIKeyOTRJNIHEVIHBKY-UHFFFAOYSA-N
XLogP3.62
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]-
CID 5378026
2-Amino-4-benzo[1,3]dioxol-5-yl-3-nitro-4,6,7,8-tetrahydro-chromen-5-one
CID 3156310
2-(1,3-Benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile
CID 3849157
2-amino-3-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
CID 7463379
Allyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 534382
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 646737
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828627
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2837577
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828654
4-(1,3-Benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-oxobutanenitrile
CID 291726
2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 665921
2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
CID 666385

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839392) is 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OTRJNIHEVIHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c24-11-16-21(14-6-7-18-19(9-14)28-12-27-18)22-17(26)8-15(10-20(22)29-23(16)25)13-4-2-1-3-5-13/h1-7,9,15,21H,8,10,12,25H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 386.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).